5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C21H31N3O2 — CID 138808036

IUPAC5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCCCc1ccc(CN2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C21H31N3O2/c1-2-3-5-17-6-8-18(9-7-17)16-23-12-4-13-24(15-14-23)21(26)19-10-11-20(25)22-19/h6-9,19H,2-5,10-16H2,1H3,(H,22,25)
InChIKeyIDOPZDROSPCABI-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.34
Rot. Bonds6

About 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 138808036) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID138808036
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCCCc1ccc(CN2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C21H31N3O2/c1-2-3-5-17-6-8-18(9-7-17)16-23-12-4-13-24(15-14-23)21(26)19-10-11-20(25)22-19/h6-9,19H,2-5,10-16H2,1H3,(H,22,25)
InChIKeyIDOPZDROSPCABI-UHFFFAOYSA-N
XLogP2.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809222
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449
5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110689654
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
5-[4-[3-(4-methylphenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110804076
5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137343436
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808253
5-[4-[3-(4-fluorophenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110666021
(4R)-4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 97078057
5-(4-butanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110799961
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 138808036) is 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CCCCc1ccc(CN2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1.
What is the InChIKey of 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is IDOPZDROSPCABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-3-5-17-6-8-18(9-7-17)16-23-12-4-13-24(15-14-23)21(26)19-10-11-20(25)22-19/h6-9,19H,2-5,10-16H2,1H3,(H,22,25).
What are the key properties of 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 138808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).